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Multiconfiguration second‐order perturbation theory approach to strong electron correlation in chemistry and photochemistry
Author(s) -
RocaSanjuán Daniel,
Aquilante Francesco,
Lindh Roland
Publication year - 2011
Publication title -
wiley interdisciplinary reviews: computational molecular science
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 5.126
H-Index - 81
eISSN - 1759-0884
pISSN - 1759-0876
DOI - 10.1002/wcms.97
Subject(s) - electronic correlation , perturbation theory (quantum mechanics) , complete active space , wave function , electronic structure , ab initio , density functional theory , computational chemistry , chemistry , statistical physics , perturbation (astronomy) , electron , order (exchange) , physics , quantum mechanics , basis set , finance , economics
Rooted in the very fundamental aspects of many chemical phenomena, and for the majority of photochemistry, is the onset of strongly interacting electronic configurations. To describe this challenging regime of strong electron correlation, an extraordinary effort has been put forward by a young generation of scientists in the development of theories ‘beyond’ standard wave function and density functional models. Despite their encouraging results, a twenty‐and‐more‐year old approach still stands as the gold standard for these problems: multiconfiguration second‐order perturbation theory based on complete active space reference wave function (CASSCF/CASPT2). We will present here a brief overview of the CASSCF/CASPT2 computational protocol, and of its role in our understanding of chemical and photochemical processes. © 2011 John Wiley & Sons, Ltd. This article is categorized under: Electronic Structure Theory > Ab Initio Electronic Structure Methods